ethyl 1-[(2-chlorophenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 391456
• 分子式: C23H27ClN2O4
• 平均质量: 430.92448
• 单一同位素质量: 430.16593503
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)Nc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O4/c1-2-29-21(27)23(14-17-30-18-8-4-3-5-9-18)12-15-26(16-13-23)22(28)25-20-11-7-6-10-19(20)24/h3-11H,2,12-17H2,1H3,(H,25,28)
• InChIKey: KBEJJUDCDCSBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-chlorophenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-chlorophenyl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(2-chlorophenyl)amino]carbonyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.069602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.402676
• LogD (pH = 7.4): 4.402667
• Log P: 4.402676
• 摩尔折射率: 117.3861 cm^3
• 极化性: 45.122383 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.07
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6